benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate

C16H22N2O2 — CID 168979000

IUPACbenzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](NCC2CC2)C1
InChIInChI=1S/C16H22N2O2/c19-16(20-12-14-4-2-1-3-5-14)18-9-8-15(11-18)17-10-13-6-7-13/h1-5,13,15,17H,6-12H2/t15-/m0/s1
InChIKeyUNBVCICOQDUHNN-HNNXBMFYSA-N
MW274.36 g/mol
LogP2.40
Rot. Bonds5

About benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate

benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate (PubChem CID 168979000) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
PubChem CID168979000
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namebenzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](NCC2CC2)C1
InChIInChI=1S/C16H22N2O2/c19-16(20-12-14-4-2-1-3-5-14)18-9-8-15(11-18)17-10-13-6-7-13/h1-5,13,15,17H,6-12H2/t15-/m0/s1
InChIKeyUNBVCICOQDUHNN-HNNXBMFYSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 68753675
benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane
CID 157491543
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CID 118431252

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate (CID 168979000) is benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](NCC2CC2)C1.
What is the InChIKey of benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate?
The InChIKey is UNBVCICOQDUHNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(20-12-14-4-2-1-3-5-14)18-9-8-15(11-18)17-10-13-6-7-13/h1-5,13,15,17H,6-12H2/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate?
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168979000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).