tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate

C17H26BrN3O2 — CID 124929567

IUPACtert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@H](CN)c2cccc(Br)c2)C1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20-14-7-8-21(11-14)15(10-19)12-5-4-6-13(18)9-12/h4-6,9,14-15H,7-8,10-11,19H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
InChIKeyGWDHQNZKRBNVSU-HUUCEWRRSA-N
MW384.32 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 124929567) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
PubChem CID124929567
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@H](CN)c2cccc(Br)c2)C1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20-14-7-8-21(11-14)15(10-19)12-5-4-6-13(18)9-12/h4-6,9,14-15H,7-8,10-11,19H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
InChIKeyGWDHQNZKRBNVSU-HUUCEWRRSA-N
XLogP3.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
1-[1-[2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]ethanol
CID 112624625
1-[2-amino-1-(3-bromophenyl)ethyl]-N-methylpiperidine-3-carboxamide
CID 103194669
tert-butyl N-[3-[[(1R)-1-(3-bromophenyl)ethyl]amino]cyclobutyl]carbamate
CID 103791631
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate (CID 124929567) is tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN([C@H](CN)c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is GWDHQNZKRBNVSU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20-14-7-8-21(11-14)15(10-19)12-5-4-6-13(18)9-12/h4-6,9,14-15H,7-8,10-11,19H2,1-3H3,(H,20,22)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 384.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 124929567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).