tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate

C21H28N4O4 — CID 131735445

IUPACtert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)c(N2CC(COCc3ccccc3)CC2=O)n1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)22-17-12-24(4)23-19(17)25-11-16(10-18(25)26)14-28-13-15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,22,27)
InChIKeyKGTTVAGVBICPFO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate

tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate (PubChem CID 131735445) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate
PubChem CID131735445
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)c(N2CC(COCc3ccccc3)CC2=O)n1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)22-17-12-24(4)23-19(17)25-11-16(10-18(25)26)14-28-13-15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,22,27)
InChIKeyKGTTVAGVBICPFO-UHFFFAOYSA-N
XLogP3.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylpyrazol-3-yl)-4-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118061246
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid
CID 66726130
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
tert-butyl N-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]carbamate
CID 171803882
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
CID 168506921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate (CID 131735445) is tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)c(N2CC(COCc3ccccc3)CC2=O)n1.
What is the InChIKey of tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate?
The InChIKey is KGTTVAGVBICPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)22-17-12-24(4)23-19(17)25-11-16(10-18(25)26)14-28-13-15-8-6-5-7-9-15/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate?
tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 131735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).