benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate

C15H20N2O4 — CID 118487615

IUPACbenzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate
SMILESC[C@@H](O)/C=C/C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-12(18)7-8-14(19)16-9-10-17-15(20)21-11-13-5-3-2-4-6-13/h2-8,12,18H,9-11H2,1H3,(H,16,19)(H,17,20)/b8-7+/t12-/m1/s1
InChIKeyVHTSKFJVBXKPHK-ABZNLYFFSA-N
MW292.34 g/mol
LogP0.97
Rot. Bonds7

About benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate

benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate (PubChem CID 118487615) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate
PubChem CID118487615
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namebenzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate
SMILESC[C@@H](O)/C=C/C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-12(18)7-8-14(19)16-9-10-17-15(20)21-11-13-5-3-2-4-6-13/h2-8,12,18H,9-11H2,1H3,(H,16,19)(H,17,20)/b8-7+/t12-/m1/s1
InChIKeyVHTSKFJVBXKPHK-ABZNLYFFSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
benzyl N-[(3R)-3-hydroxy-5-oxopentyl]carbamate
CID 153495639
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(E)-4-methylpent-2-enyl]carbamate
CID 101141874
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate (CID 118487615) is benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate is C[C@@H](O)/C=C/C(=O)NCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate?
The InChIKey is VHTSKFJVBXKPHK-ABZNLYFFSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-12(18)7-8-14(19)16-9-10-17-15(20)21-11-13-5-3-2-4-6-13/h2-8,12,18H,9-11H2,1H3,(H,16,19)(H,17,20)/b8-7+/t12-/m1/s1.
What are the key properties of benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate?
benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate has a molecular weight of 292.34 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate is sourced from PubChem (CID 118487615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).