benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate

C21H23NO4 — CID 142642454

IUPACbenzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CC(CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-19(22-21(24)26-16-18-11-7-4-8-12-18)13-14-20(23)25-15-17-9-5-3-6-10-17/h2-12,19H,1,13-16H2,(H,22,24)
InChIKeyDCVOMUYHDIKSLJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.99
Rot. Bonds9

About benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate

benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate (PubChem CID 142642454) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

Compound Namebenzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
PubChem CID142642454
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CC(CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-19(22-21(24)26-16-18-11-7-4-8-12-18)13-14-20(23)25-15-17-9-5-3-6-10-17/h2-12,19H,1,13-16H2,(H,22,24)
InChIKeyDCVOMUYHDIKSLJ-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate?
The IUPAC name of benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate (CID 142642454) is benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate.
What is the SMILES notation for benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate?
The canonical SMILES for benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate is C=CC(CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate?
The InChIKey is DCVOMUYHDIKSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-19(22-21(24)26-16-18-11-7-4-8-12-18)13-14-20(23)25-15-17-9-5-3-6-10-17/h2-12,19H,1,13-16H2,(H,22,24).
What are the key properties of benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate?
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 142642454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).