tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate

C16H26N2O2 — CID 70852674

IUPACtert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(CC2C=CC=CC2)C1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-7,13-14H,8-12H2,1-3H3,(H,17,19)/t13?,14-/m1/s1
InChIKeyQWJFFRWHPCRTLE-ARLHGKGLSA-N
MW278.40 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate (PubChem CID 70852674) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate
PubChem CID70852674
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nametert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(CC2C=CC=CC2)C1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-7,13-14H,8-12H2,1-3H3,(H,17,19)/t13?,14-/m1/s1
InChIKeyQWJFFRWHPCRTLE-ARLHGKGLSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate (CID 70852674) is tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(CC2C=CC=CC2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is QWJFFRWHPCRTLE-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-7,13-14H,8-12H2,1-3H3,(H,17,19)/t13?,14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 278.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70852674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).