benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C42H56N4O12 — CID 157090738

IUPACbenzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.CCCCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/2C21H28N2O6/c2*1-2-3-12-27-20-16(13-18(24)29-20)22-19(25)17-10-7-11-23(17)21(26)28-14-15-8-5-4-6-9-15/h2*4-6,8-9,16-17,20H,2-3,7,10-14H2,1H3,(H,22,25)/t16-,17-,20+;16-,17-,20-/m00/s1
InChIKeyAEQCCZQGYGJJAG-BUDGZXIHSA-N
MW808.93 g/mol
LogP4.72
Rot. Bonds16

About benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 157090738) has the molecular formula C42H56N4O12 and a molecular weight of 808.93 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID157090738
Molecular FormulaC42H56N4O12
Molecular Weight808.93 g/mol
Exact Mass808.39
IUPAC Namebenzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.CCCCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/2C21H28N2O6/c2*1-2-3-12-27-20-16(13-18(24)29-20)22-19(25)17-10-7-11-23(17)21(26)28-14-15-8-5-4-6-9-15/h2*4-6,8-9,16-17,20H,2-3,7,10-14H2,1H3,(H,22,25)/t16-,17-,20+;16-,17-,20-/m00/s1
InChIKeyAEQCCZQGYGJJAG-BUDGZXIHSA-N
XLogP4.72
TPSA188.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59730849
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
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CID 158180191
benzyl (2S)-2-[(2-ethoxy-5-oxo-2H-furan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 59730811
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CID 91699700
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CID 89001995
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CID 91509440
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CID 90822117
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CID 59043793
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CID 70899877

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 157090738) is benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.CCCCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AEQCCZQGYGJJAG-BUDGZXIHSA-N. The full InChI is InChI=1S/2C21H28N2O6/c2*1-2-3-12-27-20-16(13-18(24)29-20)22-19(25)17-10-7-11-23(17)21(26)28-14-15-8-5-4-6-9-15/h2*4-6,8-9,16-17,20H,2-3,7,10-14H2,1H3,(H,22,25)/t16-,17-,20+;16-,17-,20-/m00/s1.
What are the key properties of benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 808.93 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157090738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).