tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate

C16H24N2O2 — CID 25137037

IUPACtert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cccn1/C=C\C
InChIInChI=1S/C16H24N2O2/c1-6-9-13(17-15(19)20-16(3,4)5)14-10-8-12-18(14)11-7-2/h6-8,10-13H,1,9H2,2-5H3,(H,17,19)/b11-7-/t13-/m0/s1
InChIKeyTYJWBNPTTAGIIP-YLBKJLTLSA-N
MW276.38 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate (PubChem CID 25137037) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate
PubChem CID25137037
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cccn1/C=C\C
InChIInChI=1S/C16H24N2O2/c1-6-9-13(17-15(19)20-16(3,4)5)14-10-8-12-18(14)11-7-2/h6-8,10-13H,1,9H2,2-5H3,(H,17,19)/b11-7-/t13-/m0/s1
InChIKeyTYJWBNPTTAGIIP-YLBKJLTLSA-N
XLogP4.12
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.12
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

tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
tert-butyl N-[1-oxo-1-(N-prop-2-enylanilino)pent-4-en-2-yl]carbamate
CID 77475220
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450325
methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
CID 140891185
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate (CID 25137037) is tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cccn1/C=C\C.
What is the InChIKey of tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate?
The InChIKey is TYJWBNPTTAGIIP-YLBKJLTLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-6-9-13(17-15(19)20-16(3,4)5)14-10-8-12-18(14)11-7-2/h6-8,10-13H,1,9H2,2-5H3,(H,17,19)/b11-7-/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate has a molecular weight of 276.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate is sourced from PubChem (CID 25137037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).