tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate

C19H29NO4 — CID 165464633

IUPACtert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-5-16(20-18(22)24-19(2,3)4)17(21)12-9-13-23-14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyIOZONGSMKIHBMQ-INIZCTEOSA-N
MW335.44 g/mol
LogP3.86
Rot. Bonds9

About tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate

tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate (PubChem CID 165464633) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
PubChem CID165464633
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-5-16(20-18(22)24-19(2,3)4)17(21)12-9-13-23-14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyIOZONGSMKIHBMQ-INIZCTEOSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate
CID 162117321
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]pentanedioate
CID 131734509
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate (CID 165464633) is tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate?
The InChIKey is IOZONGSMKIHBMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-16(20-18(22)24-19(2,3)4)17(21)12-9-13-23-14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3,(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate?
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate has a molecular weight of 335.44 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate is sourced from PubChem (CID 165464633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).