tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate

C13H21N3O2 — CID 107237802

IUPACtert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cc[nH]c1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-11-6-10(11)15-8-9-4-5-14-7-9/h4-5,7,10-11,14-15H,6,8H2,1-3H3,(H,16,17)
InChIKeyOHWBLRCGSXJACT-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.77
Rot. Bonds4

About tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate

tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate (PubChem CID 107237802) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
PubChem CID107237802
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cc[nH]c1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-11-6-10(11)15-8-9-4-5-14-7-9/h4-5,7,10-11,14-15H,6,8H2,1-3H3,(H,16,17)
InChIKeyOHWBLRCGSXJACT-UHFFFAOYSA-N
XLogP1.77
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate
CID 97048208
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate (CID 107237802) is tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1NCc1cc[nH]c1.
What is the InChIKey of tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate?
The InChIKey is OHWBLRCGSXJACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-11-6-10(11)15-8-9-4-5-14-7-9/h4-5,7,10-11,14-15H,6,8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate?
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate is sourced from PubChem (CID 107237802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).