tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate

C18H27NO3 — CID 135064941

IUPACtert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate
SMILESCC[C@@H](C=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-15(13-20)16(19-17(21)22-18(2,3)4)12-11-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyQVVMITFAGWSJCF-JKSUJKDBSA-N
MW305.42 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate (PubChem CID 135064941) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate
PubChem CID135064941
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate
SMILESCC[C@@H](C=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-15(13-20)16(19-17(21)22-18(2,3)4)12-11-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyQVVMITFAGWSJCF-JKSUJKDBSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
CID 10062713
1-(Phenylmethyl)cyclopentyl((1S)-1-formylpentyl)carbamate
CID 10062714
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846
[(2S)-1-phenylpropan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
CID 44343301
((S)-1-Formyl-pentyl)-carbamic acid (S)-1-benzyl-propyl ester
CID 44343028
Ethyl 4-[(3-phenylpropanoyl)amino]piperidine-1-carboxylate
CID 4566793
Boc-homophenylalaninal
CID 10264740
(S)-tert-butyl 2-oxo-1-phenylethylcarbamate
CID 11436272
tert-butyl (1S)-1-benzyl-2-oxobut-3-enylcarbamate
CID 15296047
(1-Hydroxycarbamoylmethyl-2-phenylethyl)carbamic acid tert-butyl ester
CID 16099893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate (CID 135064941) is tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate is CC[C@@H](C=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate?
The InChIKey is QVVMITFAGWSJCF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-15(13-20)16(19-17(21)22-18(2,3)4)12-11-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-formyl-1-phenylhexan-3-yl]carbamate is sourced from PubChem (CID 135064941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).