tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate

C11H18N2O3 — CID 22897311

IUPACtert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCNC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h5-6,8H,7H2,1-4H3,(H,12,14)/t8-/m0/s1
InChIKeyCFIGQAOCXSSLSM-QMMMGPOBSA-N
MW226.28 g/mol
LogP0.91
Rot. Bonds1

About tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 22897311) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID22897311
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCNC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h5-6,8H,7H2,1-4H3,(H,12,14)/t8-/m0/s1
InChIKeyCFIGQAOCXSSLSM-QMMMGPOBSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(cyclopropylmethylcarbamoyl)-5-methyl-2H-pyrrole-1-carboxylate
CID 5459679
tert-butyl 2-(aminomethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 146155143
tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 88908729
methyl 5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
CID 5459680
tert-butyl 3-amino-3,6-dihydro-2H-pyridine-1-carboxylate;hydrochloride
CID 170912511
3-(E)-Hexen-2-one, (5S)-5-[(t-butoxycarbonyl-(R)-alanyl)amino]-
CID 5364129
3-(E)-Hexen-2-one, (5S)-5-[(t-butoxycarbonyl-(S)-alanyl)amino]-
CID 91692137
methyl N-[(4E)-6-amino-3-(propylcarbamoyl)hexa-1,4-dien-3-yl]-N-propylcarbamate
CID 20545561
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 20623547
tert-butyl N-[2-(2-formyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]carbamate
CID 20624389
tert-butyl N-[1-oxo-1-(propan-2-ylamino)pent-4-en-2-yl]carbamate
CID 23548904
tert-butyl N-(1,2,3,6-tetrahydropyridin-3-yl)carbamate
CID 45091885

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate (CID 22897311) is tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate is CNC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is CFIGQAOCXSSLSM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h5-6,8H,7H2,1-4H3,(H,12,14)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methylcarbamoyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 22897311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).