tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate

C19H27ClN2O5 — CID 150866994

IUPACtert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCCOc2ccc(Cl)cc2)OC1
InChIInChI=1S/C19H27ClN2O5/c1-19(2,3)27-18(24)22-14-6-9-16(26-12-14)17(23)21-10-11-25-15-7-4-13(20)5-8-15/h4-5,7-8,14,16H,6,9-12H2,1-3H3,(H,21,23)(H,22,24)/t14-,16+/m1/s1
InChIKeyKTGKCGCVQCTZBM-ZBFHGGJFSA-N
MW398.89 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate (PubChem CID 150866994) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate
PubChem CID150866994
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCCOc2ccc(Cl)cc2)OC1
InChIInChI=1S/C19H27ClN2O5/c1-19(2,3)27-18(24)22-14-6-9-16(26-12-14)17(23)21-10-11-25-15-7-4-13(20)5-8-15/h4-5,7-8,14,16H,6,9-12H2,1-3H3,(H,21,23)(H,22,24)/t14-,16+/m1/s1
InChIKeyKTGKCGCVQCTZBM-ZBFHGGJFSA-N
XLogP2.91
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate
CID 151966248
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate
CID 177211615
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-oxazol-2-ylamino)cyclohexane-1-carboxamide
CID 170505512
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate (CID 150866994) is tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCCOc2ccc(Cl)cc2)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate?
The InChIKey is KTGKCGCVQCTZBM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-19(2,3)27-18(24)22-14-6-9-16(26-12-14)17(23)21-10-11-25-15-7-4-13(20)5-8-15/h4-5,7-8,14,16H,6,9-12H2,1-3H3,(H,21,23)(H,22,24)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate has a molecular weight of 398.89 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[2-(4-chlorophenoxy)ethylcarbamoyl]oxan-3-yl]carbamate is sourced from PubChem (CID 150866994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).