oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate

C30H48N2O7 — CID 23658959

IUPACoxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOCCCOc1cc(O[C@@H](C[C@H]2CNC[C@@H]2CN(C(=O)OC2CCOCC2)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C30H48N2O7/c1-21(2)28(38-26-8-9-27(35-4)29(17-26)37-13-5-12-34-3)16-22-18-31-19-23(22)20-32(24-6-7-24)30(33)39-25-10-14-36-15-11-25/h8-9,17,21-25,28,31H,5-7,10-16,18-20H2,1-4H3/t22-,23+,28-/m0/s1
InChIKeyXHKDDXYFVVKLJC-JWZKTCGFSA-N
MW548.72 g/mol
LogP4.52
Rot. Bonds15

About oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate

oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 23658959) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID23658959
Molecular FormulaC30H48N2O7
Molecular Weight548.72 g/mol
Exact Mass548.35
IUPAC Nameoxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOCCCOc1cc(O[C@@H](C[C@H]2CNC[C@@H]2CN(C(=O)OC2CCOCC2)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C30H48N2O7/c1-21(2)28(38-26-8-9-27(35-4)29(17-26)37-13-5-12-34-3)16-22-18-31-19-23(22)20-32(24-6-7-24)30(33)39-25-10-14-36-15-11-25/h8-9,17,21-25,28,31H,5-7,10-16,18-20H2,1-4H3/t22-,23+,28-/m0/s1
InChIKeyXHKDDXYFVVKLJC-JWZKTCGFSA-N
XLogP4.52
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate (CID 23658959) is oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate is COCCCOc1cc(O[C@@H](C[C@H]2CNC[C@@H]2CN(C(=O)OC2CCOCC2)C2CC2)C(C)C)ccc1OC.
What is the InChIKey of oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is XHKDDXYFVVKLJC-JWZKTCGFSA-N. The full InChI is InChI=1S/C30H48N2O7/c1-21(2)28(38-26-8-9-27(35-4)29(17-26)37-13-5-12-34-3)16-22-18-31-19-23(22)20-32(24-6-7-24)30(33)39-25-10-14-36-15-11-25/h8-9,17,21-25,28,31H,5-7,10-16,18-20H2,1-4H3/t22-,23+,28-/m0/s1.
What are the key properties of oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?
oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 548.72 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-cyclopropyl-N-[[(3R,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 23658959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).