tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate

C19H25BrN4O3 — CID 77496359

IUPACtert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C19H25BrN4O3/c1-12(22-18(26)27-19(2,3)4)17(25)23-15-7-8-24(11-15)16-6-5-14(20)9-13(16)10-21/h5-6,9,12,15H,7-8,11H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyHKVLSDKMQHKWAX-UHFFFAOYSA-N
MW437.34 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 77496359) has the molecular formula C19H25BrN4O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID77496359
Molecular FormulaC19H25BrN4O3
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Nametert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C19H25BrN4O3/c1-12(22-18(26)27-19(2,3)4)17(25)23-15-7-8-24(11-15)16-6-5-14(20)9-13(16)10-21/h5-6,9,12,15H,7-8,11H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyHKVLSDKMQHKWAX-UHFFFAOYSA-N
XLogP2.93
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
CID 123322790
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]propan-2-yl]carbamate
CID 94518257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 77496359) is tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HKVLSDKMQHKWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O3/c1-12(22-18(26)27-19(2,3)4)17(25)23-15-7-8-24(11-15)16-6-5-14(20)9-13(16)10-21/h5-6,9,12,15H,7-8,11H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 437.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 77496359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).