benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C21H29N3O5 — CID 71452147

IUPACbenzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O5/c1-2-19(25)22-11-7-6-10-18(20(26)24-12-14-28-15-13-24)23-21(27)29-16-17-8-4-3-5-9-17/h2-5,8-9,18H,1,6-7,10-16H2,(H,22,25)(H,23,27)/t18-/m0/s1
InChIKeyHGLGZIJXALQEFZ-SFHVURJKSA-N
MW403.48 g/mol
LogP1.61
Rot. Bonds10

About benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71452147) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71452147
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebenzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O5/c1-2-19(25)22-11-7-6-10-18(20(26)24-12-14-28-15-13-24)23-21(27)29-16-17-8-4-3-5-9-17/h2-5,8-9,18H,1,6-7,10-16H2,(H,22,25)(H,23,27)/t18-/m0/s1
InChIKeyHGLGZIJXALQEFZ-SFHVURJKSA-N
XLogP1.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71452147) is benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCC1.
What is the InChIKey of benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is HGLGZIJXALQEFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-2-19(25)22-11-7-6-10-18(20(26)24-12-14-28-15-13-24)23-21(27)29-16-17-8-4-3-5-9-17/h2-5,8-9,18H,1,6-7,10-16H2,(H,22,25)(H,23,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-morpholin-4-yl-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71452147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).