tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate

C22H30ClN3O5 — CID 69054934

IUPACtert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)CCCCC1N
InChIInChI=1S/C22H30ClN3O5/c1-21(2,3)31-20(29)22(9-5-4-6-17(22)24)19(28)25-14-7-8-16(15(23)12-14)26-10-11-30-13-18(26)27/h7-8,12,17H,4-6,9-11,13,24H2,1-3H3,(H,25,28)
InChIKeyFTFHUIVKUDCXLP-UHFFFAOYSA-N
MW451.95 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate

tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 69054934) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID69054934
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)CCCCC1N
InChIInChI=1S/C22H30ClN3O5/c1-21(2,3)31-20(29)22(9-5-4-6-17(22)24)19(28)25-14-7-8-16(15(23)12-14)26-10-11-30-13-18(26)27/h7-8,12,17H,4-6,9-11,13,24H2,1-3H3,(H,25,28)
InChIKeyFTFHUIVKUDCXLP-UHFFFAOYSA-N
XLogP2.87
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate 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

1-amino-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]cyclohexane-1-carboxamide
CID 69053661
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
1-amino-N-[3-nitro-4-(3-oxomorpholin-4-yl)phenyl]cyclopentane-1-carboxamide
CID 87847825
[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
CID 11318458
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-2-methylpropanamide
CID 11561410
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate
CID 90851000
tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate
CID 69052951
4-[4-[[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293390
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 69054934) is tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)CCCCC1N.
What is the InChIKey of tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is FTFHUIVKUDCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O5/c1-21(2,3)31-20(29)22(9-5-4-6-17(22)24)19(28)25-14-7-8-16(15(23)12-14)26-10-11-30-13-18(26)27/h7-8,12,17H,4-6,9-11,13,24H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).