tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline

C20H35N5O3 — CID 174811866

IUPACtert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline
SMILESCC(C)(C)OC(=O)N1CCNCC1.CO[C@H]1CN(c2ccc(N)cc2)CCN1
InChIInChI=1S/C11H17N3O.C9H18N2O2/c1-15-11-8-14(7-6-13-11)10-4-2-9(12)3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-5,11,13H,6-8,12H2,1H3;10H,4-7H2,1-3H3/t11-;/m0./s1
InChIKeyBCRBBTSGFCSOOZ-MERQFXBCSA-N
MW393.53 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline

tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline (PubChem CID 174811866) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline
PubChem CID174811866
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Nametert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline
SMILESCC(C)(C)OC(=O)N1CCNCC1.CO[C@H]1CN(c2ccc(N)cc2)CCN1
InChIInChI=1S/C11H17N3O.C9H18N2O2/c1-15-11-8-14(7-6-13-11)10-4-2-9(12)3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-5,11,13H,6-8,12H2,1H3;10H,4-7H2,1-3H3/t11-;/m0./s1
InChIKeyBCRBBTSGFCSOOZ-MERQFXBCSA-N
XLogP1.48
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 142654201
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
butane;tert-butyl piperazine-1-carboxylate
CID 170170212

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline?
The IUPAC name of tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline (CID 174811866) is tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline is CC(C)(C)OC(=O)N1CCNCC1.CO[C@H]1CN(c2ccc(N)cc2)CCN1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline?
The InChIKey is BCRBBTSGFCSOOZ-MERQFXBCSA-N. The full InChI is InChI=1S/C11H17N3O.C9H18N2O2/c1-15-11-8-14(7-6-13-11)10-4-2-9(12)3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-5,11,13H,6-8,12H2,1H3;10H,4-7H2,1-3H3/t11-;/m0./s1.
What are the key properties of tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline?
tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline has a molecular weight of 393.53 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline is sourced from PubChem (CID 174811866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).