tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate

C17H28N4O3 — CID 164639425

IUPACtert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)C(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C17H28N4O3/c1-11(2)15(22)21-9-13(12-7-18-20(6)8-12)14(10-21)19-16(23)24-17(3,4)5/h7-8,11,13-14H,9-10H2,1-6H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyHKBOLVNCNTWHKX-KGLIPLIRSA-N
MW336.44 g/mol
LogP1.90
Rot. Bonds3

About tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 164639425) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID164639425
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)C(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C17H28N4O3/c1-11(2)15(22)21-9-13(12-7-18-20(6)8-12)14(10-21)19-16(23)24-17(3,4)5/h7-8,11,13-14H,9-10H2,1-6H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyHKBOLVNCNTWHKX-KGLIPLIRSA-N
XLogP1.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-yl)carbamate
CID 121553681
N-[2-[4-(1-methylpyrazol-4-yl)-2-oxo-1,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]acetamide
CID 118739346
tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
1-cyclopropyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide
CID 70722925
tert-butyl (2S)-2-[(1-ethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 53616829
1-ethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide
CID 72916628
(3R*,4S*)-4-cyclopropyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-amine
CID 72929905
N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbutanamide
CID 91770923
rac-(4R,5S)-4-(aminomethyl)-1-methyl-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one, trans
CID 121553727
N-methyl-2-[(3R)-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]acetamide
CID 129624573
3-(1-methylpyrazol-4-yl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 136513024
tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
CID 164631395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate (CID 164639425) is tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate is CC(C)C(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cnn(C)c2)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is HKBOLVNCNTWHKX-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11(2)15(22)21-9-13(12-7-18-20(6)8-12)14(10-21)19-16(23)24-17(3,4)5/h7-8,11,13-14H,9-10H2,1-6H3,(H,19,23)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164639425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).