(1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol

C18H37NO3 — CID 57080067

IUPAC(1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol
SMILESCCCCCCCN(C)[C@@]1(OCCCCC)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H37NO3/c1-4-6-8-9-10-12-19(3)18(22-13-11-7-5-2)15-16(20)14-17(18)21/h16-17,20-21H,4-15H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyMIRMKWLSGOVIJM-FGTMMUONSA-N
MW315.50 g/mol
LogP3.31
Rot. Bonds12

About (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol

(1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol (PubChem CID 57080067) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol
PubChem CID57080067
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name(1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol
SMILESCCCCCCCN(C)[C@@]1(OCCCCC)C[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H37NO3/c1-4-6-8-9-10-12-19(3)18(22-13-11-7-5-2)15-16(20)14-17(18)21/h16-17,20-21H,4-15H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyMIRMKWLSGOVIJM-FGTMMUONSA-N
XLogP3.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57028072
ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
CID 57046533
(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
CID 70583774
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2-diethyl-3-heptoxycyclobutan-1-ol
CID 66368150
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
undecyl N-methyl-N-pentylcarbamate
CID 54297307
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
tridecyl adamantane-1-carboxylate
CID 585445
3-methyl-3-octoxyazetidine
CID 83065433
N-methyl-N-nonadecylhydroxylamine
CID 87390757
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol?
The IUPAC name of (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol (CID 57080067) is (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol.
What is the SMILES notation for (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol?
The canonical SMILES for (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol is CCCCCCCN(C)[C@@]1(OCCCCC)C[C@H](O)C[C@@H]1O.
What is the InChIKey of (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol?
The InChIKey is MIRMKWLSGOVIJM-FGTMMUONSA-N. The full InChI is InChI=1S/C18H37NO3/c1-4-6-8-9-10-12-19(3)18(22-13-11-7-5-2)15-16(20)14-17(18)21/h16-17,20-21H,4-15H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol?
(1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol has a molecular weight of 315.50 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-4-[heptyl(methyl)amino]-4-pentoxycyclopentane-1,3-diol is sourced from PubChem (CID 57080067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).