tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate

C16H27N3O2 — CID 97048208

IUPACtert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1NCc1cc[nH]c1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-11-13-5-4-6-14(13)18-10-12-7-8-17-9-12/h7-9,13-14,17-18H,4-6,10-11H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyQHIMJXBACVRNJN-UONOGXRCSA-N
MW293.41 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate

tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate (PubChem CID 97048208) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate
PubChem CID97048208
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1NCc1cc[nH]c1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-11-13-5-4-6-14(13)18-10-12-7-8-17-9-12/h7-9,13-14,17-18H,4-6,10-11H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyQHIMJXBACVRNJN-UONOGXRCSA-N
XLogP2.80
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate with MolForge

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Related Compounds

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CID 113242252
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
tert-butyl N-[[2-[(5-methylfuran-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695771
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
tert-butyl N-[[2-(1,2-oxazol-5-ylmethylamino)cyclohexyl]methyl]carbamate
CID 104926974
tert-butyl N-[[2-[(2-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]carbamate
CID 103695501
tert-butyl N-[[2-[(3-methylimidazol-4-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103700564
tert-butyl N-[[2-[(3-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103750525
tert-butyl N-[[2-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]methyl]carbamate
CID 103695845
tert-butyl N-[[2-(thiadiazol-4-ylmethylamino)cyclopentyl]methyl]carbamate
CID 103923340
tert-butyl N-[[2-[(5-methyl-1,3-oxazol-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103275588
tert-butyl N-[[2-(furan-2-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate (CID 97048208) is tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1NCc1cc[nH]c1.
What is the InChIKey of tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate?
The InChIKey is QHIMJXBACVRNJN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)19-11-13-5-4-6-14(13)18-10-12-7-8-17-9-12/h7-9,13-14,17-18H,4-6,10-11H2,1-3H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 97048208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).