tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate

C14H21BrN4O3 — CID 165429508

IUPACtert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)Cn2cc(Br)cn2)C1
InChIInChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(21)17-11-4-5-18(8-11)12(20)9-19-7-10(15)6-16-19/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeyAGFPRFHGQNFRSA-NSHDSACASA-N
MW373.25 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate (PubChem CID 165429508) has the molecular formula C14H21BrN4O3 and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
PubChem CID165429508
Molecular FormulaC14H21BrN4O3
Molecular Weight373.25 g/mol
Exact Mass372.08
IUPAC Nametert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)Cn2cc(Br)cn2)C1
InChIInChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(21)17-11-4-5-18(8-11)12(20)9-19-7-10(15)6-16-19/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeyAGFPRFHGQNFRSA-NSHDSACASA-N
XLogP1.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
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N-[1-[2-(4-aminopyrazol-1-yl)acetyl]pyrrolidin-3-yl]acetamide
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tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
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tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
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2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
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tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(4-methoxybutanoyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
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benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate (CID 165429508) is tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)Cn2cc(Br)cn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?
The InChIKey is AGFPRFHGQNFRSA-NSHDSACASA-N. The full InChI is InChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(21)17-11-4-5-18(8-11)12(20)9-19-7-10(15)6-16-19/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate has a molecular weight of 373.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 165429508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).