1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea

C12H25N3O — CID 93096345

IUPAC1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCNC1
InChIInChI=1S/C12H25N3O/c1-9(10-6-5-7-13-8-10)14-11(16)15-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H2,14,15,16)/t9-,10-/m0/s1
InChIKeyXTHRRRMGYZFWKR-UWVGGRQHSA-N
MW227.35 g/mol
LogP1.47
Rot. Bonds2

About 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea

1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea (PubChem CID 93096345) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea
PubChem CID93096345
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCNC1
InChIInChI=1S/C12H25N3O/c1-9(10-6-5-7-13-8-10)14-11(16)15-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H2,14,15,16)/t9-,10-/m0/s1
InChIKeyXTHRRRMGYZFWKR-UWVGGRQHSA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-(1-pyrrolidin-3-ylethyl)urea
CID 103977252
1-(1-piperidin-3-ylethyl)-3-propan-2-ylurea
CID 43523388
1-(1-piperidin-3-ylethyl)-3-propylurea
CID 43523385
N-(1-piperidin-3-ylethyl)cyclopentanecarboxamide
CID 43523140
1-butyl-3-(1-piperidin-3-ylethyl)urea
CID 43523386
3,4,4-trimethyl-N-(1-piperidin-3-ylethyl)pentanamide
CID 63834825
2-amino-N-(1-piperidin-3-ylethyl)propanamide
CID 131134166
(2R)-2-amino-N-(1-piperidin-3-ylethyl)propanamide
CID 131038230
2-cyclobutyl-N-(1-piperidin-3-ylethyl)acetamide
CID 103806063
N-(1-piperidin-3-ylethyl)piperidine-1-carboxamide
CID 79155447
1-benzyl-3-(1-piperidin-3-ylethyl)urea
CID 107653393
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-piperidin-3-ylbutanamide
CID 115738511

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea (CID 93096345) is 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea is C[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCNC1.
What is the InChIKey of 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea?
The InChIKey is XTHRRRMGYZFWKR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(10-6-5-7-13-8-10)14-11(16)15-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H2,14,15,16)/t9-,10-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea?
1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea has a molecular weight of 227.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]urea is sourced from PubChem (CID 93096345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).