trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate

C19H25NO3 — CID 54226907

IUPACtrans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]1C1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H25NO3/c1-19(2,3)23-18(22)16-11-15(16)14-9-10-20(17(14)21)12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14?,15-,16-/m0/s1
InChIKeyQGMDMUTXQJHCJH-YVZMLIKISA-N
MW315.41 g/mol
LogP3.01
Rot. Bonds4

About trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate (PubChem CID 54226907) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
PubChem CID54226907
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametrans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]1C1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H25NO3/c1-19(2,3)23-18(22)16-11-15(16)14-9-10-20(17(14)21)12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14?,15-,16-/m0/s1
InChIKeyQGMDMUTXQJHCJH-YVZMLIKISA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15649498
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CID 71501992
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
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CID 14666509
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
CID 58550089
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
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tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
1-benzyl-3-(3-hydroxypentan-3-yl)pyrrolidin-2-one
CID 166943014

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate (CID 54226907) is trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H]1C1CCN(Cc2ccccc2)C1=O.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate?
The InChIKey is QGMDMUTXQJHCJH-YVZMLIKISA-N. The full InChI is InChI=1S/C19H25NO3/c1-19(2,3)23-18(22)16-11-15(16)14-9-10-20(17(14)21)12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14?,15-,16-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54226907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).