benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C21H31N3O6 — CID 142638161

IUPACbenzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N[C@@]1(CC(=O)OCC)[C@@H](N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O6/c1-3-5-13-29-19(26)23-21(14-18(25)28-4-2)17(22)11-12-24(21)20(27)30-15-16-9-7-6-8-10-16/h6-10,17H,3-5,11-15,22H2,1-2H3,(H,23,26)/t17-,21+/m0/s1
InChIKeyYZIRJLGEKKABIT-LAUBAEHRSA-N
MW421.49 g/mol
LogP2.53
Rot. Bonds9

About benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 142638161) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID142638161
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namebenzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N[C@@]1(CC(=O)OCC)[C@@H](N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O6/c1-3-5-13-29-19(26)23-21(14-18(25)28-4-2)17(22)11-12-24(21)20(27)30-15-16-9-7-6-8-10-16/h6-10,17H,3-5,11-15,22H2,1-2H3,(H,23,26)/t17-,21+/m0/s1
InChIKeyYZIRJLGEKKABIT-LAUBAEHRSA-N
XLogP2.53
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 175726804
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CID 87276285
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
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CID 138109868
1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate
CID 53389736
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl propanoate;butyl propanoate
CID 19966788
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 142638161) is benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N[C@@]1(CC(=O)OCC)[C@@H](N)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is YZIRJLGEKKABIT-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-3-5-13-29-19(26)23-21(14-18(25)28-4-2)17(22)11-12-24(21)20(27)30-15-16-9-7-6-8-10-16/h6-10,17H,3-5,11-15,22H2,1-2H3,(H,23,26)/t17-,21+/m0/s1.
What are the key properties of benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142638161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).