tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate

C25H38N2O7 — CID 77474708

IUPACtert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate
SMILESCOCCCOc1cc(C(C)N(C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)ccc1O
InChIInChI=1S/C25H38N2O7/c1-17(18-7-10-20(28)21(15-18)32-13-6-12-31-5)27(19-8-9-19)23(29)22-16-26(11-14-33-22)24(30)34-25(2,3)4/h7,10,15,17,19,22,28H,6,8-9,11-14,16H2,1-5H3
InChIKeyLMZXCZRQKPYGEI-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.50
Rot. Bonds9

About tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate

tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 77474708) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate
PubChem CID77474708
Molecular FormulaC25H38N2O7
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Nametert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate
SMILESCOCCCOc1cc(C(C)N(C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)ccc1O
InChIInChI=1S/C25H38N2O7/c1-17(18-7-10-20(28)21(15-18)32-13-6-12-31-5)27(19-8-9-19)23(29)22-16-26(11-14-33-22)24(30)34-25(2,3)4/h7,10,15,17,19,22,28H,6,8-9,11-14,16H2,1-5H3
InChIKeyLMZXCZRQKPYGEI-UHFFFAOYSA-N
XLogP3.50
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[1-[3-(2-aminoethoxy)-4-(hydroxymethyl)phenyl]ethyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 121356645
tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 126583389
tert-butyl (2R)-2-[cyclopropyl-[[4-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494937
tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494882
(2R)-N-cyclopropyl-N-[(1R)-1-[3-(3-methoxypropoxy)-4-methylphenyl]ethyl]morpholine-2-carboxamide
CID 66551637
(2R)-N-cyclopropyl-N-[(1R)-1-[4-ethyl-3-(3-methoxypropoxy)phenyl]ethyl]morpholine-2-carboxamide
CID 118313065
tert-butyl 2-(5-methoxypentanoyl)morpholine-4-carboxylate
CID 57449676
tert-butyl (3R)-3-[[4-cyclohexyloxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-hydroxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 159393576
tert-butyl (2R)-2-[cyclopropyl-[[5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494410
tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954315
tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494184
tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate (CID 77474708) is tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate is COCCCOc1cc(C(C)N(C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)ccc1O.
What is the InChIKey of tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate?
The InChIKey is LMZXCZRQKPYGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-17(18-7-10-20(28)21(15-18)32-13-6-12-31-5)27(19-8-9-19)23(29)22-16-26(11-14-33-22)24(30)34-25(2,3)4/h7,10,15,17,19,22,28H,6,8-9,11-14,16H2,1-5H3.
What are the key properties of tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate?
tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopropyl-[1-[4-hydroxy-3-(3-methoxypropoxy)phenyl]ethyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 77474708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).