methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate

C16H23NO5 — CID 170020317

IUPACmethyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)CCCCC(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-21-15(19)10-6-5-9-14(11-18)17-16(20)22-12-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H,17,20)
InChIKeyCUGBNPLVDFUOPB-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.01
Rot. Bonds9

About methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate

methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 170020317) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
PubChem CID170020317
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)CCCCC(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-21-15(19)10-6-5-9-14(11-18)17-16(20)22-12-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H,17,20)
InChIKeyCUGBNPLVDFUOPB-UHFFFAOYSA-N
XLogP2.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
methyl (5S,6S,7S)-5,8-dihydroxy-6-(methoxymethoxy)-7-(phenylmethoxycarbonylamino)octanoate
CID 23655863
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258
benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
CID 101132164
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate (CID 170020317) is methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate is COC(=O)CCCCC(CO)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is CUGBNPLVDFUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-21-15(19)10-6-5-9-14(11-18)17-16(20)22-12-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H,17,20).
What are the key properties of methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate?
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 309.36 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 170020317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).