tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate

C22H31N3O3 — CID 126537614

IUPACtert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CCCNC(=O)[C@@H]1C[C@@H]1c1ccnc([C@H](CC=C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31N3O3/c1-6-8-11-24-20(26)17-14-16(17)15-10-12-23-19(13-15)18(9-7-2)25-21(27)28-22(3,4)5/h6-7,10,12-13,16-18H,1-2,8-9,11,14H2,3-5H3,(H,24,26)(H,25,27)/t16-,17-,18+/m1/s1
InChIKeyAYJZSZDXWVDFEU-KURKYZTESA-N
MW385.51 g/mol
LogP4.02
Rot. Bonds9

About tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate (PubChem CID 126537614) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
PubChem CID126537614
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CCCNC(=O)[C@@H]1C[C@@H]1c1ccnc([C@H](CC=C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31N3O3/c1-6-8-11-24-20(26)17-14-16(17)15-10-12-23-19(13-15)18(9-7-2)25-21(27)28-22(3,4)5/h6-7,10,12-13,16-18H,1-2,8-9,11,14H2,3-5H3,(H,24,26)(H,25,27)/t16-,17-,18+/m1/s1
InChIKeyAYJZSZDXWVDFEU-KURKYZTESA-N
XLogP4.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562
5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
CID 118277987
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate (CID 126537614) is tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate is C=CCCNC(=O)[C@@H]1C[C@@H]1c1ccnc([C@H](CC=C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate?
The InChIKey is AYJZSZDXWVDFEU-KURKYZTESA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-8-11-24-20(26)17-14-16(17)15-10-12-23-19(13-15)18(9-7-2)25-21(27)28-22(3,4)5/h6-7,10,12-13,16-18H,1-2,8-9,11,14H2,3-5H3,(H,24,26)(H,25,27)/t16-,17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 126537614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).