ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate

C35H53NO5 — CID 57046533

IUPACethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
SMILESCCCCCCCO[C@@]1(N(C)CCCCCC(=O)OCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H53NO5/c1-4-6-7-8-18-25-41-35(36(3)24-17-11-16-23-34(37)38-5-2)27-32(39-28-30-19-12-9-13-20-30)26-33(35)40-29-31-21-14-10-15-22-31/h9-10,12-15,19-22,32-33H,4-8,11,16-18,23-29H2,1-3H3/t32-,33+,35-/m0/s1
InChIKeyIIGFUKGAALWHOS-UJNSZXMOSA-N
MW567.81 g/mol
LogP7.69
Rot. Bonds21

About ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate

ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate (PubChem CID 57046533) has the molecular formula C35H53NO5 and a molecular weight of 567.81 g/mol. Its IUPAC name is ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
PubChem CID57046533
Molecular FormulaC35H53NO5
Molecular Weight567.81 g/mol
Exact Mass567.39
IUPAC Nameethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
SMILESCCCCCCCO[C@@]1(N(C)CCCCCC(=O)OCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H53NO5/c1-4-6-7-8-18-25-41-35(36(3)24-17-11-16-23-34(37)38-5-2)27-32(39-28-30-19-12-9-13-20-30)26-33(35)40-29-31-21-14-10-15-22-31/h9-10,12-15,19-22,32-33H,4-8,11,16-18,23-29H2,1-3H3/t32-,33+,35-/m0/s1
InChIKeyIIGFUKGAALWHOS-UJNSZXMOSA-N
XLogP7.69
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57028072
(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57248223
ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
CID 70583302
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl heptadecanoate
CID 522569
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate
CID 139811920
(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70583794
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate?
The IUPAC name of ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate (CID 57046533) is ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate.
What is the SMILES notation for ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate?
The canonical SMILES for ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate is CCCCCCCO[C@@]1(N(C)CCCCCC(=O)OCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate?
The InChIKey is IIGFUKGAALWHOS-UJNSZXMOSA-N. The full InChI is InChI=1S/C35H53NO5/c1-4-6-7-8-18-25-41-35(36(3)24-17-11-16-23-34(37)38-5-2)27-32(39-28-30-19-12-9-13-20-30)26-33(35)40-29-31-21-14-10-15-22-31/h9-10,12-15,19-22,32-33H,4-8,11,16-18,23-29H2,1-3H3/t32-,33+,35-/m0/s1.
What are the key properties of ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate?
ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate has a molecular weight of 567.81 g/mol, XLogP of 7.69, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate is sourced from PubChem (CID 57046533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).