benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate

C18H26N2O2 — CID 71192780

IUPACbenzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H](N2CCCC2)CC1
InChIInChI=1S/C18H26N2O2/c21-18(22-15-16-7-2-1-3-8-16)20-13-6-9-17(10-14-20)19-11-4-5-12-19/h1-3,7-8,17H,4-6,9-15H2/t17-/m1/s1
InChIKeyXJCNJSACKKGYCH-QGZVFWFLSA-N
MW302.42 g/mol
LogP3.27
Rot. Bonds3

About benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate

benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate (PubChem CID 71192780) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
PubChem CID71192780
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Namebenzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H](N2CCCC2)CC1
InChIInChI=1S/C18H26N2O2/c21-18(22-15-16-7-2-1-3-8-16)20-13-6-9-17(10-14-20)19-11-4-5-12-19/h1-3,7-8,17H,4-6,9-15H2/t17-/m1/s1
InChIKeyXJCNJSACKKGYCH-QGZVFWFLSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 158057698
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CID 69040986
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CID 115006849
benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 124666366
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate?
The IUPAC name of benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate (CID 71192780) is benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate.
What is the SMILES notation for benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate?
The canonical SMILES for benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H](N2CCCC2)CC1.
What is the InChIKey of benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate?
The InChIKey is XJCNJSACKKGYCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N2O2/c21-18(22-15-16-7-2-1-3-8-16)20-13-6-9-17(10-14-20)19-11-4-5-12-19/h1-3,7-8,17H,4-6,9-15H2/t17-/m1/s1.
What are the key properties of benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate?
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate is sourced from PubChem (CID 71192780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).