tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate

C20H29N3O4 — CID 25185789

IUPACtert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
SMILESC=C[C@@H](c1ccccc1)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O4/c1-8-15(14-12-10-9-11-13-14)23(18(25)27-20(5,6)7)16(21)22-17(24)26-19(2,3)4/h8-13,15H,1H2,2-7H3,(H2,21,22,24)/t15-/m0/s1
InChIKeyPKLAWARSPQDRMC-HNNXBMFYSA-N
MW375.47 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate

tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate (PubChem CID 25185789) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
PubChem CID25185789
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
SMILESC=C[C@@H](c1ccccc1)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O4/c1-8-15(14-12-10-9-11-13-14)23(18(25)27-20(5,6)7)16(21)22-17(24)26-19(2,3)4/h8-13,15H,1H2,2-7H3,(H2,21,22,24)/t15-/m0/s1
InChIKeyPKLAWARSPQDRMC-HNNXBMFYSA-N
XLogP4.40
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate
CID 25185507
tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11824372
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
tert-butyl N-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-benzhydrylcarbamate
CID 70053306
tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 67373814
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-methoxy-N-[(1R)-1-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 134944637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate (CID 25185789) is tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate is C=C[C@@H](c1ccccc1)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
The InChIKey is PKLAWARSPQDRMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-8-15(14-12-10-9-11-13-14)23(18(25)27-20(5,6)7)16(21)22-17(24)26-19(2,3)4/h8-13,15H,1H2,2-7H3,(H2,21,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate?
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate is sourced from PubChem (CID 25185789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).